Structure of PDB 8hi6 Chain A Binding Site BS01

Receptor Information
>8hi6 Chain A (length=534) Species: 383372 (Roseiflexus castenholzii DSM 13941) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRLEGKVALITGGAGNIGEVITRRFLAEGATVVITGRNAEKLAVYRRRLI
DEERVAPERVVALRMDGSDIAQVRAGVAQIVHGGTDVPIPLHRIDILVNN
AGSAGPRRRLVDIPLEPSEVQPPDSETLAQAVGNLVGITWNLTRAAAPHM
PSGSSVINISTIFSRTDYYGRIAYVAPKAALNALSDGLARELGVRGIRVN
TIYPGPIESERIYTMFQAMDALKGQPEGDTASGFLRMMRLSRIDQNGEVV
KRFPSPVDVANTAVFLASDESAAFTGHAFEVTHGMEVPTESRTTFVSRPG
LRSVDATGKVILICAGDQVDDAVALADTLRSCRATVVIGFRDPRALEKAS
VLLRERPTMTAEARLVRLDPLDPRAAAQTLEQIHAELGAIHHAVVLPGQS
ASLIEVDDQVVERFLHQELVGTIALARELARFWEEYPSGSSMHRVLFVSN
PDDQQGNQYSHILRAAVEQLVRVWRHESEYDSVNPSAAVWANQLIRYVNN
EMANLDFTCAWVAKLLGSDRRIAEINLYLPEEIV
Ligand information
Ligand IDFK2
InChIInChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)
InChIKeyOAKURXIZZOAYBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(C=O)C(=O)O
CACTVS 3.385OC(=O)CC=O
FormulaC3 H4 O3
Name3-oxidanylidenepropanoic acid
ChEMBL
DrugBank
ZINCZINC000000895126
PDB chain8hi6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hi6 Structural basis of a bi-functional malonyl-CoA reductase (MCR) from the photosynthetic green non-sulfur bacterium Roseiflexus castenholzii.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T165 Y172 R175 Y178 R215 M219
Binding residue
(residue number reindexed from 1)		T161 Y168 R171 Y174 R211 M215
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links